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CAS 1150618-44-2 (4-BROMO-1-METHYL-1H-BENZOIMIDAZOL-2-YL)-METHANOL molecular structure lightbox
CAS RN: 1150618-44-2

(4-BROMO-1-METHYL-1H-BENZOIMIDAZOL-2-YL)-METHANOL

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Batchno.20251004 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1150618-44-2
  • Purity/Analytical Methods: >99.0%
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1150618-44-2 / (4-bromo-1-methylbenzimidazol-2-yl)methanol

(4-Bromo-1-methyl-1H-benzoimidazol-2-yl)-methanol | (4-bromo-1-methylbenzimidazol-2-yl)methanol | (4-bromo-1-methyl-1H-benzo[d]imidazol-2-yl)methanol

Standard CAS: 1150618-44-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1150618-44-2
Multi CAS
Yes
Molecular Formula
C9H9BrN2O
Molecular Weight
241.080000
Exact Mass
239.989830
SMILES
CN1C2=C(C(=CC=C2)Br)N=C1CO
InChI
InChI=1S/C9H9BrN2O/c1-12-7-4-2-3-6(10)9(7)11-8(12)5-13/h2-4,13H,5H2,1H3
InChIKey
RFVPSSTUGWUKOA-UHFFFAOYSA-N
Synonyms
(4-Bromo-1-methyl-1H-benzoimidazol-2-yl)-methanol (4-bromo-1-methylbenzimidazol-2-yl)methanol (4-bromo-1-methyl-1H-benzo[d]imidazol-2-yl)methanol 1H-Benzimidazole-2-methanol, 4-bromo-1-methyl- MFCD12031288

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.34
TPSA
38.05

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
1.3
Consensus LogP
1.58
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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